N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase ID: 322103
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)CCn1ncnc1
• InChI: InChI=1S/C20H25N5O2/c1-14-2-4-15(5-3-14)17-10-24(11-18(17)23-20(27)16-6-7-16)19(26)8-9-25-13-21-12-22-25/h2-5,12-13,16-18H,6-11H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: OTUFYJGDCCNOPV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• Synonyms: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9461585
• LogD (pH = 7.4): 0.94639856
• Log P: 0.9464016
• Molar Refractivity: 113.4471 cm^3
• Polarizability: 38.84444 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.62
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6